# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:46:29 2019
#
#   Ligand name: 5-O-phosphono-alpha-D-ribofuranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
HSX        HSX '5-O-phosphono-alpha-D-ribofuranose' saccharide 23 14 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_HSX
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HSX        C1'     C   CR15   0    .      -1.4590    0.6075   -1.4589
HSX        O1'     O   O      0    .       0.1511    0.6174   -1.4113
HSX        C2'     C   CR15   0    .      -1.8473    0.3378   -0.2263
HSX        O2'     O   OH1    0    .      -3.0260    1.0047    0.0583
HSX        C3'     C   CR15   0    .      -0.6406    0.8817    0.7517
HSX        O3'     O   OH1    0    .      -0.7762    2.2812    0.9618
HSX        C4'     C   CR15   0    .       0.5205    0.6174    0.0877
HSX        C5'     C   CH2    0    .       1.0747   -0.7568    0.4927
HSX        O5'     O   O2     0    .       2.2316   -0.9691   -0.1468
HSX        P'      P   P      0    .       3.1774   -2.1819    0.3573
HSX         O1X    O   O      0    .       2.3608   -3.4988    0.3579
HSX         O2X    O   OP    -1    .       4.4098   -2.3265   -0.6056
HSX         O3X    O   OP    -1    .       3.6700   -1.8899    1.7525
HSX         O1     O   OH1    0    .      -1.9462    1.8818   -1.8629
HSX        H1'     H   HCR5   0    .      -1.7963   -0.1387   -2.1123
HSX        H2'     H   HCR5   0    .      -1.9773   -0.6990   -0.1039
HSX        HO2'    H   HOH1   0    .      -3.6973    0.3659    0.3343
HSX        H3'     H   HCR5   0    .      -0.6595    0.3611    1.6829
HSX        HO3'    H   HOH1   0    .      -0.7101    2.4677    1.8838
HSX        H4'     H   HCR5   0    .       1.2355    1.3790    0.2898
HSX        H5'     H   HCH2   0    .       1.2423   -0.7792    1.5598
HSX        H5'A    H   HCH2   0    .       0.3755   -1.5158    0.2252
HSX         HO1    H   HOH1   0    .      -1.9133    1.9524   -2.8677
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
HSX  O1'     C1'    single        1.611 0.020     1.611
HSX  C1'      O1    single        1.423 0.020     1.423
HSX  C1'     C2'    single        1.320 0.020     1.320
HSX  C1'     H1'    single        0.970 0.020     1.090
HSX  O1'     C4'    single        1.544 0.020     1.544
HSX  C3'     C2'    single        1.646 0.020     1.646
HSX  C2'     O2'    single        1.384 0.020     1.384
HSX  C2'     H2'    single        0.970 0.020     1.090
HSX  O2'     HO2'   single        0.850 0.020     0.980
HSX  C4'     C3'    single        1.363 0.020     1.363
HSX  C3'     O3'    single        1.422 0.020     1.422
HSX  C3'     H3'    single        0.970 0.020     1.090
HSX  O3'     HO3'   single        0.850 0.020     0.980
HSX  C5'     C4'    single        1.536 0.020     1.536
HSX  C4'     H4'    single        0.970 0.020     1.090
HSX  O5'     C5'    single        1.339 0.020     1.339
HSX  C5'     H5'    single        0.970 0.020     1.090
HSX  C5'     H5'A   single        0.970 0.020     1.090
HSX  P'      O5'    single        1.619 0.020     1.619
HSX   O1X    P'     deloc         1.550 0.020     1.550
HSX   O3X    P'     deloc         1.508 0.020     1.508
HSX  P'       O2X   deloc         1.571 0.020     1.571
HSX   O1      HO1   single        0.850 0.020     0.980
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
HSX  H1'     C1'      O1          110.52 3.000
HSX  H1'     C1'     C2'          110.01 3.000
HSX   O1     C1'     C2'          110.32 3.000
HSX  H1'     C1'     O1'          110.16 3.000
HSX  C2'     C1'     O1'          105.53 3.000
HSX   O1     C1'     O1'          110.19 3.000
HSX  C4'     O1'     C1'          105.54 3.000
HSX  H2'     C2'     C3'          110.31 3.000
HSX  H2'     C2'     O2'          110.23 3.000
HSX  C3'     C2'     O2'          110.07 3.000
HSX  H2'     C2'     C1'          110.25 3.000
HSX  O2'     C2'     C1'          110.13 3.000
HSX  C3'     C2'     C1'          105.76 3.000
HSX  HO2'    O2'     C2'          109.37 3.000
HSX  H3'     C3'     C4'          110.21 3.000
HSX  H3'     C3'     O3'          110.46 3.000
HSX  C4'     C3'     O3'          110.12 3.000
HSX  H3'     C3'     C2'          110.14 3.000
HSX  O3'     C3'     C2'          110.07 3.000
HSX  C4'     C3'     C2'          105.72 3.000
HSX  HO3'    O3'     C3'          109.43 3.000
HSX  H4'     C4'     C5'          110.35 3.000
HSX  H4'     C4'     C3'          109.94 3.000
HSX  C5'     C4'     C3'          110.63 3.000
HSX  H4'     C4'     O1'          110.20 3.000
HSX  C5'     C4'     O1'          110.02 3.000
HSX  C3'     C4'     O1'          105.61 3.000
HSX  H5'A    C5'     H5'          109.56 3.000
HSX  H5'A    C5'     O5'          109.51 3.000
HSX  H5'     C5'     O5'          109.54 3.000
HSX  H5'A    C5'     C4'          109.52 3.000
HSX  H5'     C5'     C4'          109.57 3.000
HSX  O5'     C5'     C4'          109.13 3.000
HSX  P'      O5'     C5'          118.36 3.000
HSX   O3X    P'       O2X         109.19 3.000
HSX   O2X    P'       O1X         109.60 3.000
HSX   O3X    P'       O1X         109.66 3.000
HSX   O2X    P'      O5'          109.67 3.000
HSX   O3X    P'      O5'          109.51 3.000
HSX   O1X    P'      O5'          109.21 3.000
HSX   HO1     O1     C1'          109.55 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
HSX Var_01         O1X    P'      O5'     C5'           54.96  30.0 3
HSX Var_02        H5'     C5'     O5'     P'            46.32  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
HSX chir_01  C1'     O1'      O1     C2'    positiv
HSX chir_02  C2'     O2'     C1'     C3'    negativ
HSX chir_03  C3'     O3'     C2'     C4'    negativ
HSX chir_04  C4'     O1'     C3'     C5'    negativ
